5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine

C9H15F3N4 — CID 82568539

IUPAC5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4/c10-9(11,12)6-8-14-7(15-16-8)4-2-1-3-5-13/h1-6,13H2,(H,14,15,16)
InChIKeyIONPPSNHCIPHCK-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.58
Rot. Bonds6

About 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine

5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine (PubChem CID 82568539) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine
PubChem CID82568539
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4/c10-9(11,12)6-8-14-7(15-16-8)4-2-1-3-5-13/h1-6,13H2,(H,14,15,16)
InChIKeyIONPPSNHCIPHCK-UHFFFAOYSA-N
XLogP1.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The IUPAC name of 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine (CID 82568539) is 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine.
What is the SMILES notation for 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The canonical SMILES for 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine is NCCCCCc1n[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The InChIKey is IONPPSNHCIPHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c10-9(11,12)6-8-14-7(15-16-8)4-2-1-3-5-13/h1-6,13H2,(H,14,15,16).
What are the key properties of 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine?
5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine is sourced from PubChem (CID 82568539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).